5-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 643573
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CCC4)CCC3)CC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C21H26N4O3/c1-14-17(10-16(11-22)18(26)23-14)19(27)25-9-7-21(13-25)6-3-8-24(20(21)28)12-15-4-2-5-15/h10,15H,2-9,12-13H2,1H3,(H,23,26)
• InChIKey: YSFOWKSDGJSKAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-{[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 6.8752103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26745862
• LogD (pH = 7.4): -0.21453565
• Log P: 0.2833116
• 摩尔折射率: 105.6887 cm^3
• 极化性: 39.519043 Å^3
• 极化表面积: 93.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.85
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 3